4-methoxy-N-methylbenzene-1-sulfonamide

• ChemBase ID: 43561
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: S(=O)(=O)(c1ccc(cc1)OC)NC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C8H11NO3S/c1-9-13(10,11)8-5-3-7(12-2)4-6-8/h3-6,9H,1-2H3
• InChIKey: UIVZZDAOKBAWCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-N-methylbenzenesulfonamide
• Synonyms: 4-Methoxy-N-methylbenzenesulfonamide; 4-(N-Methylsulphamoyl)anisole; 4-Methoxy-N-methylbenzenesulphonamide

Database IDs

• CAS Number: 7010-86-8
• MDL Number: MFCD01046356
• PubChem SID: 162048324
• PubChem CID: 2497429

CALCULATED PROPERTIES

• Acid pKa: 10.463922
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6452772
• LogD (pH = 7.4): 0.64494944
• Log P: 0.6452814
• Molar Refractivity: 49.5758 cm^3
• Polarizability: 19.997654 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%